(4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione

C34H38O4 — CID 122679904

IUPAC(4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)C[C@@]2(C)[C@H](CCc3ccccc3)[C@]3(C)C(=C(C)[C@@]2(C)C1=O)C(=O)c1c(O)cccc1[C@H]3C
InChIInChI=1S/C34H38O4/c1-19-18-32(5)26(17-16-23-12-9-8-10-13-23)33(6)20(2)24-14-11-15-25(36)28(24)30(37)29(33)21(3)34(32,7)31(38)27(19)22(4)35/h8-15,20,26,36H,16-18H2,1-7H3/t20-,26+,32+,33-,34+/m1/s1
InChIKeyMDJKKJPYOWKNQC-CEOOXZBMSA-N
MW510.67 g/mol
LogP7.17
Rot. Bonds4

About (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione

(4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 122679904) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name(4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID122679904
Molecular FormulaC34H38O4
Molecular Weight510.67 g/mol
Exact Mass510.28
IUPAC Name(4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)C[C@@]2(C)[C@H](CCc3ccccc3)[C@]3(C)C(=C(C)[C@@]2(C)C1=O)C(=O)c1c(O)cccc1[C@H]3C
InChIInChI=1S/C34H38O4/c1-19-18-32(5)26(17-16-23-12-9-8-10-13-23)33(6)20(2)24-14-11-15-25(36)28(24)30(37)29(33)21(3)34(32,7)31(38)27(19)22(4)35/h8-15,20,26,36H,16-18H2,1-7H3/t20-,26+,32+,33-,34+/m1/s1
InChIKeyMDJKKJPYOWKNQC-CEOOXZBMSA-N
XLogP7.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione (CID 122679904) is (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)C[C@@]2(C)[C@H](CCc3ccccc3)[C@]3(C)C(=C(C)[C@@]2(C)C1=O)C(=O)c1c(O)cccc1[C@H]3C.
What is the InChIKey of (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is MDJKKJPYOWKNQC-CEOOXZBMSA-N. The full InChI is InChI=1S/C34H38O4/c1-19-18-32(5)26(17-16-23-12-9-8-10-13-23)33(6)20(2)24-14-11-15-25(36)28(24)30(37)29(33)21(3)34(32,7)31(38)27(19)22(4)35/h8-15,20,26,36H,16-18H2,1-7H3/t20-,26+,32+,33-,34+/m1/s1.
What are the key properties of (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione?
(4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 510.67 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 122679904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).